[(4aS,8aR)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 589857
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N2C[C@@]3([C@@H](CC2)NCCC3)CO)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC[C@@H]2[C@](C1)(CO)CCCN2
• InChI: InChI=1S/C17H28N4O2/c1-3-8-21-13(2)14(10-19-21)16(23)20-9-5-15-17(11-20,12-22)6-4-7-18-15/h10,15,18,22H,3-9,11-12H2,1-2H3/t15-,17-/m1/s1
• InChIKey: MUZUQNSSTUHNSP-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(5-methyl-1-propylpyrazole-4-carbonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1183395
• LogD (pH = 7.4): -2.2219207
• Log P: 0.08368793
• 摩尔折射率: 101.8153 cm^3
• 极化性: 34.4592 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.92
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4